N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-methoxypyrrolidine-1-carboxamide

• ChemBase ID: 687005
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O2/c1-12-8-16(19-17(23)21-7-6-15(11-21)24-2)22(20-12)10-13-4-3-5-14(18)9-13/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H,19,23)
• InChIKey: WEITXFAXIJFUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-3-methoxypyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-3-methoxypyrrolidine-1-carboxamide
• Synonyms: N-[1-(3-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2025414
• LogD (pH = 7.4): 2.2030213
• Log P: 2.2030282
• Molar Refractivity: 105.1668 cm^3
• Polarizability: 35.501595 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.19
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4